关键字：Titanium dioxide;Calculations - Doping (additives) - Electronic structure - Lanthanum - Optical properties - Redox reactions;Electronic structure and optical properties - First principle calculations - First-principles calculation - Photocatalytic efficiency - Shallow donor energy level - TiO - Visible-light irradiation - Y-Codoped

摘要：First-principles calculations based on density functional theory (DFT) were performed to probe the effects of La and/or Y deposition on the electronic structure and optical properties of the anatase {101} TiO<inf>2</inf>. The adsorption energies, the band structures and the density of states were calculated to analyze the energetic properties and electronic structures of anatase {101} TiO<inf>2</inf> modified with La and Y doped. It indicated that La, Y-codoped TiO<inf>2</inf> photocatalysts have strong redox potential and its photocatalytic efficiency would be improved remarkably due to hybrid effect of impurity atom states overlap with O 2p and Ti 3d states and shallow donor energy levels secondary excitation. It would be important significance for understanding photocatalytic mechanism and further developing new photocatalysts based TiO<inf>2</inf> that are activity under visible-light irradiation. Copyright &copy; 2013 American Scientific Publishers All rights reserved.

卷号：10

期号：6

是否译文：否